[Ifeffit] Crystallographic data for V(CO)6

Ismael Graff graff at fisica.ufpr.br
Thu Mar 8 08:29:27 CST 2012


Thanks a lot four your help Chris. I found late at night the CIF card for
Cr(CO)6, which has exactly the same structure and has similar lattice
parameters.

Kind regards, Ismael.





> Ismael,
>
> You do really not need exact parameters which can is helpful in EXAFS.
> Can
> you find any references on the V-C bond length?  Since CO is linear, the
> V-O and V-C-O scattering should be possible to roughly establish.  I think
> a number of general inorganic textbooks might have information such as
> this
> on metal carbonyl bonding.  If the lattice parameters are not too
> different, start with simple octahedral geometry and the quick first shell
> fit using V-C bond length.
>
> buena salud,
>
> Chris Patridge
>
> On Wed, Mar 7, 2012 at 1:39 PM, Ismael Graff <graff at fisica.ufpr.br> wrote:
>
>> Dear XAS fellows:
>>
>> I have to fit EXAFS data of a nanoparticle colloidal suspension. TEM and
>> NMR data indicate that I have nanoparticles of V(CO)_6 (vanadium
>> hexacarbonyl). The system is orthorhombic, space group Pnma (Nr. 62),
>> and
>> I know the nominal values for the lattice parameters. However, I need
>> the
>> different atomic positions/coordinates to enter in ATOMS. Usually I get
>> such information from a CIF (Crystallographic Information File) card.
>> But
>> in this case, I didn´t find it in the open data banks.
>>
>> Is anyone out there that could help me?
>>
>> Cheers, Ismael.
>>
>> PS: A similar structure/material would also help (like Mo(CO)_6)!
>>
>>
>> --
>> ************************************
>> *    Ismael Leandro Graff          *
>> *                                  *
>> * Universidade Federal do Paraná   *
>> * Departamento de Física, CP 19044 *
>> * 81531-990, Curitiba, Brazil.     *
>> * Tel (office): +55 41 3361 3278   *
>> * Tel (Lab): +55 41 3361 3427      *
>> * Fax: +55 41 3361 3418            *
>> * http://fisica.ufpr.br/graff      *
>> ************************************
>>
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>
>
>
> --
> Christopher J. Patridge PhD.
> Contact: (315)-529-0501
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-- 
************************************
*    Ismael Leandro Graff          *
*                                  *
* Universidade Federal do Paraná   *
* Departamento de Física, CP 19044 *
* 81531-990, Curitiba, Brazil.     *
* Tel (office): +55 41 3361 3278   *
* Tel (Lab): +55 41 3361 3427      *
* Fax: +55 41 3361 3418            *
* http://fisica.ufpr.br/graff      *
************************************




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